(1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione

C19H26O4 — CID 10914145

IUPAC(1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione
SMILESC=C[C@]1(C)CC[C@@H]2[C@@H](C1)[C@@H](O)[C@H]1OC(=O)[C@H]3C(=O)CC[C@@]2(C)[C@H]31
InChIInChI=1S/C19H26O4/c1-4-18(2)7-5-11-10(9-18)15(21)16-14-13(17(22)23-16)12(20)6-8-19(11,14)3/h4,10-11,13-16,21H,1,5-9H2,2-3H3/t10-,11-,13+,14-,15-,16+,18-,19-/m1/s1
InChIKeyBJVLLHFMWDYDDQ-MYDLPLDPSA-N
MW318.41 g/mol
LogP2.50
Rot. Bonds1

About (1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione

(1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione (PubChem CID 10914145) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione.

Molecular Properties

Compound Name(1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione
PubChem CID10914145
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione
SMILESC=C[C@]1(C)CC[C@@H]2[C@@H](C1)[C@@H](O)[C@H]1OC(=O)[C@H]3C(=O)CC[C@@]2(C)[C@H]31
InChIInChI=1S/C19H26O4/c1-4-18(2)7-5-11-10(9-18)15(21)16-14-13(17(22)23-16)12(20)6-8-19(11,14)3/h4,10-11,13-16,21H,1,5-9H2,2-3H3/t10-,11-,13+,14-,15-,16+,18-,19-/m1/s1
InChIKeyBJVLLHFMWDYDDQ-MYDLPLDPSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione with MolForge

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Related Compounds

(1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one
CID 177472316
(4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-9-one
CID 102214641
7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one
CID 162848532
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796
(8R,9R,10R,13S,14S)-4-ethyl-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68731820
4-ethenyl-2,4-dimethylcyclohexan-1-ol
CID 58534503
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154132172
(1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,4b,7,10a-tetramethyl-1,3,4,4a,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 166633134
(1R,2R,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione
CID 163078252
(4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione
CID 124761761

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione?
The IUPAC name of (1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione (CID 10914145) is (1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione.
What is the SMILES notation for (1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione?
The canonical SMILES for (1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione is C=C[C@]1(C)CC[C@@H]2[C@@H](C1)[C@@H](O)[C@H]1OC(=O)[C@H]3C(=O)CC[C@@]2(C)[C@H]31.
What is the InChIKey of (1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione?
The InChIKey is BJVLLHFMWDYDDQ-MYDLPLDPSA-N. The full InChI is InChI=1S/C19H26O4/c1-4-18(2)7-5-11-10(9-18)15(21)16-14-13(17(22)23-16)12(20)6-8-19(11,14)3/h4,10-11,13-16,21H,1,5-9H2,2-3H3/t10-,11-,13+,14-,15-,16+,18-,19-/m1/s1.
What are the key properties of (1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione?
(1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione has a molecular weight of 318.41 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione is sourced from PubChem (CID 10914145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).